4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid

C20H30N2O3 — CID 122005305

IUPAC4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1cccc(C(NC(=O)NC2CCC(C(=O)O)CC2)C(C)(C)C)c1
InChIInChI=1S/C20H30N2O3/c1-13-6-5-7-15(12-13)17(20(2,3)4)22-19(25)21-16-10-8-14(9-11-16)18(23)24/h5-7,12,14,16-17H,8-11H2,1-4H3,(H,23,24)(H2,21,22,25)
InChIKeyQBVIQRBEUBLPKM-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.02
Rot. Bonds4

About 4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122005305) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122005305
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCc1cccc(C(NC(=O)NC2CCC(C(=O)O)CC2)C(C)(C)C)c1
InChIInChI=1S/C20H30N2O3/c1-13-6-5-7-15(12-13)17(20(2,3)4)22-19(25)21-16-10-8-14(9-11-16)18(23)24/h5-7,12,14,16-17H,8-11H2,1-4H3,(H,23,24)(H2,21,22,25)
InChIKeyQBVIQRBEUBLPKM-UHFFFAOYSA-N
XLogP4.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoyl]piperidine-4-carboxylic acid
CID 122005301
4-[2-(3-propan-2-ylphenyl)propan-2-ylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 25184207
4-(1-pyridin-3-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61196946
4-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122017282
4-(4,4-dimethylpent-1-yn-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122024777
4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122078754
1-[(1S)-1-(3-fluorophenyl)-2,2-dimethylpropyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
CID 97227724
4-(1-cyclopropylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61198859
1-cyclopropyl-3-(1-phenylethyl)urea
CID 42924486
4-[[(1R)-1-(4-chlorophenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122017510
4-[[2,2-dimethyl-1-(2-methylphenyl)propyl]amino]cyclohexane-1-carboxylic acid
CID 122031830
4-[(4-hydroxy-1-phenylbutyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122003330

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122005305) is 4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid is Cc1cccc(C(NC(=O)NC2CCC(C(=O)O)CC2)C(C)(C)C)c1.
What is the InChIKey of 4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is QBVIQRBEUBLPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-13-6-5-7-15(12-13)17(20(2,3)4)22-19(25)21-16-10-8-14(9-11-16)18(23)24/h5-7,12,14,16-17H,8-11H2,1-4H3,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-dimethyl-1-(3-methylphenyl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122005305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).